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  • Posted a comment on discussion General Discussion on MoCalc2012

    This is the one published in the paper.

  • Posted a comment on discussion General Discussion on MoCalc2012

    Hey there, I am trying to calculate some SAS using Jmol and I wanted first to reproduce some already published calcualtions such as the one in FIg S.33 in the ESI in: https://pubs.acs.org/doi/10.1021/jacs.0c04911#_i20 with the CIF file in: https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=2000502&DatabaseToSearch=Published But I do obtain really not smooth surfaces (see attached figure) as the ones from the paper. How can I i prove that. Indeed, I also tried pure symettric molecules expecting a...

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